1,3-dibromo-6,7-bis(2-ethylhexyl)benzo[f][2]benzothiole-4,9-dione

C28H36Br2O2S — CID 58401182

IUPAC1,3-dibromo-6,7-bis(2-ethylhexyl)benzo[f][2]benzothiole-4,9-dione
SMILESCCCCC(CC)Cc1cc2c(cc1CC(CC)CCCC)C(=O)c1c(Br)sc(Br)c1C2=O
InChIInChI=1S/C28H36Br2O2S/c1-5-9-11-17(7-3)13-19-15-21-22(16-20(19)14-18(8-4)12-10-6-2)26(32)24-23(25(21)31)27(29)33-28(24)30/h15-18H,5-14H2,1-4H3
InChIKeyPPFWXAYZTBLNFX-UHFFFAOYSA-N
MW596.47 g/mol
LogP9.57
Rot. Bonds12

About 1,3-dibromo-6,7-bis(2-ethylhexyl)benzo[f][2]benzothiole-4,9-dione

1,3-dibromo-6,7-bis(2-ethylhexyl)benzo[f][2]benzothiole-4,9-dione (PubChem CID 58401182) has the molecular formula C28H36Br2O2S and a molecular weight of 596.47 g/mol. Its IUPAC name is 1,3-dibromo-6,7-bis(2-ethylhexyl)benzo[f][2]benzothiole-4,9-dione.

Molecular Properties

Compound Name1,3-dibromo-6,7-bis(2-ethylhexyl)benzo[f][2]benzothiole-4,9-dione
PubChem CID58401182
Molecular FormulaC28H36Br2O2S
Molecular Weight596.47 g/mol
Exact Mass594.08
IUPAC Name1,3-dibromo-6,7-bis(2-ethylhexyl)benzo[f][2]benzothiole-4,9-dione
SMILESCCCCC(CC)Cc1cc2c(cc1CC(CC)CCCC)C(=O)c1c(Br)sc(Br)c1C2=O
InChIInChI=1S/C28H36Br2O2S/c1-5-9-11-17(7-3)13-19-15-21-22(16-20(19)14-18(8-4)12-10-6-2)26(32)24-23(25(21)31)27(29)33-28(24)30/h15-18H,5-14H2,1-4H3
InChIKeyPPFWXAYZTBLNFX-UHFFFAOYSA-N
XLogP9.57
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds12
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500596.47
LogP ≤ 59.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}

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Related Compounds

1,3-Dibromo-5,7-bis(2-ethylhexyl)-4H,8H-benzo[1,2-c:4,5-c']dithiophene-4,8-dione
CID 132523609
6-Fluoro-5,8-dimethylbenzo[f][2]benzothiole-4,9-dione
CID 130209569
1,3-Dibromo-6,7-difluoronaphtho[2,3-c]thiophene-4,9-dione
CID 144549402
3-Ethyl-2-propylbenzo[f][1]benzothiole-4,9-dione
CID 10978978
(4,5-Dibromothiophen-2-yl)-(2-fluoro-4,6-dimethylphenyl)methanone
CID 106883217
(2,5-Dibromothiophen-3-yl)-(2-fluoro-4,6-dimethylphenyl)methanone
CID 107967895
(5-Bromo-4-methylthiophen-2-yl)-(2-fluoro-4,6-dimethylphenyl)methanone
CID 113888929
1,3-Dibromo-5,8-difluorobenzo[f][2]benzothiole-4,9-dione
CID 132511031
1,3-Bis[5-bromo-4-(2-hexyldecyl)thiophen-2-yl]-5,8-difluorobenzo[f][2]benzothiole-4,9-dione
CID 132511035
1,3-Dibromo-5,8-difluoro-6,7-dihexylbenzo[f][2]benzothiole-4,9-dione
CID 132915353
1,3-Bis[5-bromo-4-(2-ethylhexyl)thiophen-2-yl]-5,6,7,8-tetrafluorobenzo[f][2]benzothiole-4,9-dione
CID 177501071
(2E)-2-[(5-bromothiophen-2-yl)methylidene]-3,4-dihydronaphthalen-1-one
CID 2697146

Frequently Asked Questions

What is the IUPAC name of 1,3-dibromo-6,7-bis(2-ethylhexyl)benzo[f][2]benzothiole-4,9-dione?
The IUPAC name of 1,3-dibromo-6,7-bis(2-ethylhexyl)benzo[f][2]benzothiole-4,9-dione (CID 58401182) is 1,3-dibromo-6,7-bis(2-ethylhexyl)benzo[f][2]benzothiole-4,9-dione.
What is the SMILES notation for 1,3-dibromo-6,7-bis(2-ethylhexyl)benzo[f][2]benzothiole-4,9-dione?
The canonical SMILES for 1,3-dibromo-6,7-bis(2-ethylhexyl)benzo[f][2]benzothiole-4,9-dione is CCCCC(CC)Cc1cc2c(cc1CC(CC)CCCC)C(=O)c1c(Br)sc(Br)c1C2=O.
What is the InChIKey of 1,3-dibromo-6,7-bis(2-ethylhexyl)benzo[f][2]benzothiole-4,9-dione?
The InChIKey is PPFWXAYZTBLNFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H36Br2O2S/c1-5-9-11-17(7-3)13-19-15-21-22(16-20(19)14-18(8-4)12-10-6-2)26(32)24-23(25(21)31)27(29)33-28(24)30/h15-18H,5-14H2,1-4H3.
What are the key properties of 1,3-dibromo-6,7-bis(2-ethylhexyl)benzo[f][2]benzothiole-4,9-dione?
1,3-dibromo-6,7-bis(2-ethylhexyl)benzo[f][2]benzothiole-4,9-dione has a molecular weight of 596.47 g/mol, XLogP of 9.57, 12 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-dibromo-6,7-bis(2-ethylhexyl)benzo[f][2]benzothiole-4,9-dione is sourced from PubChem (CID 58401182), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).